| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00025028
ID: ALA5306373
Chembl Id: CHEMBL5306373
Max Phase: Preclinical
Molecular Formula: C16H21ClN2O4S
Molecular Weight: 372.87
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCOCC1
Standard InChI: InChI=1S/C16H21ClN2O4S/c17-14-3-5-15(6-4-14)24(21,22)19-7-1-2-13(12-19)16(20)18-8-10-23-11-9-18/h3-6,13H,1-2,7-12H2
Standard InChI Key: AUJPYZFTKSBIAR-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aminopeptidase (3328 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 372.87 | Molecular Weight (Monoisotopic): 372.0911 | AlogP: 1.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -2.26 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):